Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study (English)
- New search for: Cuny, Jerome
- New search for: Korchagina, Kseniia
- New search for: Menakbi, Chemseddine
- New search for: Mineva, Tzonka
- New search for: Cuny, Jerome
- New search for: Korchagina, Kseniia
- New search for: Menakbi, Chemseddine
- New search for: Mineva, Tzonka
In:
Journal of Molecular Modeling
;
23
, 3
;
1-8
;
2017
- Article (Journal) / Electronic Resource
-
Title:Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
-
Contributors:Cuny, Jerome ( author ) / Korchagina, Kseniia ( author ) / Menakbi, Chemseddine ( author ) / Mineva, Tzonka ( author )
-
Published in:Journal of Molecular Modeling ; 23, 3 ; 1-8
-
Publisher:
- New search for: Springer Berlin Heidelberg
-
Place of publication:Berlin/Heidelberg
-
Publication date:2017-02-15
-
Size:8 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 23, Issue 3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
-
First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metalsRoy, Ria Sinha / Mondal, Avijit / Nandi, Prasanta K. et al. | 2017
-
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation studyYu, Guangren / Liu, Xiaomin / Zhang, Xiaochun / Chen, Xiaochun / Liu, Zhiping / Abdeltawab, Ahmed A. et al. | 2017
-
Polaron stability in oligoacene crystalsPereira Junior, Marcelo Lopes / Ribeiro Junior, Luiz Antonio et al. | 2017
-
Computational study of $ Th^{4+} $ and $ Np^{4+} $ hydration and hydrolysis of $ Th^{4+} $ from first principlesAmador, Davi H. T. / Sambrano, Julio R. / Gargano, Ricardo / de Macedo, Luiz Guilherme M. et al. | 2017
-
Molecular modeling in the age of clinical genomics, the enterprise of the next generationProkop, Jeremy W. / Lazar, Jozef / Crapitto, Gabrielle / Smith, D. Casey / Worthey, Elizabeth A. / Jacob, Howard J. et al. | 2017
-
Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexesKantardjiev, Alexander A. et al. | 2017
-
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine moleculePereira, Tamires Lima / Leal, Luciano Almeida / da Cunha, Wiliam Ferreira / Timóteo de Sousa Júnior, Rafael / Ribeiro Junior, Luiz Antonio / Antonio da Silva Filho, Demétrio et al. | 2017
-
The influence of Sc doping on structural, electronic and optical properties of $ Be_{12} $$ O_{12} $, $ Mg_{12} $$ O_{12} $ and $ Ca_{12} $$ O_{12} $ nanocages: a DFT studyOmidi, Masoomeh / Shamlouei, Hamid Reza / Noormohammadbeigi, Motahareh et al. | 2017
-
The role of weak interactions in lignin polymerizationSánchez-González, Ángel / Martín-Martínez, Francisco J. / Dobado, J. A. et al. | 2017
-
The interaction of $ CCl_{4} $ with Ng (Ng = He, Ne, Ar), $ O_{2} $, $ D_{2} $O and $ ND_{3} $: rovibrational energies, spectroscopic constants and theoretical calculationsde Oliveira, Rhuiago M. / Roncaratti, Luiz F. / de Macedo, Luiz Guilherme M. / Gargano, Ricardo et al. | 2017
-
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case studyCuny, Jerome / Korchagina, Kseniia / Menakbi, Chemseddine / Mineva, Tzonka et al. | 2017
-
Quantum mechanical treatment of $ As^{3+} $-thiol model compounds: implication for the core structure of As(III)-metallothioneinGarla, Roobee / Kaur, Narinder / Bansal, Mohinder Pal / Garg, Mohan Lal / Mohanty, Biraja Prasad et al. | 2017
-
Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzeneLi, Hai-Peng / Bi, Ze-Tong / Fu, Wen-Yue / Xu, Run-Feng / Zhang, Yi / Shen, Xiao-Peng / Li, Ming-Xue / Tang, Gang / Han, Kui et al. | 2017
-
Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domainGray, Geoffrey M. / Ma, Ning / Wagner, Carl E. / van der Vaart, Arjan et al. | 2017
-
The role of water in the elastic properties of aluminosilicate zeolites: DFT investigationBryukhanov, Ilya A. / Rybakov, Andrey A. / Larin, Alexander V. / Trubnikov, Dmitry N. / Vercauteren, Daniel P. et al. | 2017
-
Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kineticsZhang, Yun / Huang, Hong / Liang, Zhiling / Liu, Houhe / Yi, Ling / Zhang, Jinhong / Zhang, Zhiqiang / Zhong, Cheng / Huang, Yugang / Ye, Guodong et al. | 2017
-
Theoretical calculation of polarizability isotope effectsMoncada, Félix / Flores-Moreno, Roberto / Reyes, Andrés et al. | 2017
-
Conformation analysis of a novel fluorinated chalconeCarvalho, Paulo S. / Custodio, Jean M. F. / Vaz, Wesley F. / Cirilo, Cassio C. / Cidade, Amanda F. / Aquino, Gilberto L. B. / Campos, Dulcinea M. B. / Cravo, Pedro / Coelho, Clarimar J. / Oliveira, Solemar S. et al. | 2017
-
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic levelZhao, Hongxia / Liu, Jiaping / Ran, Qianping / Yang, Yong / Shu, Xin et al. | 2017
-
Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperaturesGhimire, Sunil / Adhikari, Narayan Prasad et al. | 2017
-
Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivativesQi, Y. J. / Lu, H. N. / Zhao, Y. M. / Jin, N. Z. et al. | 2017
-
Density functional theory study of the mechanism for the formation of glycidyl esters from triglycerideWang, Quanyu / Ji, Zhuan / Han, Bo et al. | 2017
-
Can $ Fe^{3+} $ and $ Al^{3+} $ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory studyGorb, Leonid / Shukla, Manoj K. et al. | 2017
-
Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitorAhmad, Sabahuddin / Siddiqi, Mohammad Imran et al. | 2017
-
Photodissociation of FONO: an excited state nonadiabatic dynamics studyHilal, Allaa R. / Hilal, Rifaat et al. | 2017
-
Investigation of the encapsulation of metal cations ($ Cu^{2+} $, $ Zn^{2+} $, $ Ca^{2+} $ and $ Ba^{2+} $) by the dipeptide Phe–Phe using natural bond orbital theory and molecular dynamics simulationBhunia, Snehasis / Singh, Ajeet / Ojha, Animesh K. et al. | 2017
-
Structural dependence of MEH-PPV chromism in solutionde Magalhães, Carlos E. T. / Savedra, Ranylson M. L. / Dias, Karina S. / Ramos, Rodrigo / Siqueira, Melissa F. et al. | 2017
-
Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenasePanek, Anna / Świzdor, Alina / Milecka-Tronina, Natalia / Panek, Jarosław J. et al. | 2017
-
Diel oscillation in the optical activity of carotenoids in the absorption spectrum of NannochloropsisPossa, Gabriela C. / Santana, Hugo / Brasil, Bruno S. A. F. / Roncaratti, Luiz F. et al. | 2017
-
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitorsOlazarán, Fabian E. / García-Pérez, Carlos A. / Bandyopadhyay, Debasish / Balderas-Rentería, Isaias / Reyes-Figueroa, Angel D. / Henschke, Lars / Rivera, Gildardo et al. | 2017
-
Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cationsAndreeva, Nadezhda A. / Chaban, Vitaly V. et al. | 2017